Mrv0541 02231221482D
49 48 0 0 1 0 999 V2000
22.6546 -9.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9796 -10.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3044 -9.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3298 -10.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6293 -10.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4527 -10.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5673 -10.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.7343 -10.0681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.0271 -11.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7343 -8.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7459 -10.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7687 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4832 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1977 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9121 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6266 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3411 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0556 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7701 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4845 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1990 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9135 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6279 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3425 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0569 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7714 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4859 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2003 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9148 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9148 -8.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3066 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0211 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7356 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4500 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1646 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8790 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5935 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3080 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0225 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7369 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4514 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1659 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8804 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5949 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3093 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0238 -10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7383 -11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7383 -12.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
2 7 1 1 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 4 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
5 29 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 2 0 0 0 0
6 48 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000746
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-/t37-/m1/s1
> <INCHI_KEY>
QYYWMYCDFOLKKH-DAKWMOBOSA-N
> <FORMULA>
C39H73O8P
> <MOLECULAR_WEIGHT>
700.9659
> <EXACT_MASS>
700.504305824
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
85.10905143814554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.14
> <JCHEM_LOGP>
12.93395909733333
> <ALOGPS_LOGS>
-7.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001
> <JCHEM_REFRACTIVITY>
199.209
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.77e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB07861
> <GENERIC_NAME>
PA(18:0/18:2(9Z,12Z))
$$$$